Navigation

HEAS Data Platform · Materials Science Database

K2AlGe3HO9

Alexandria ALEX

Alex-ID: agm006314751 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2AlGe3HO9
Alex-ID
agm006314751
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
508.44
ų
Cell a
7.5730
Å
Cell b
7.7067
Å
Cell c
9.6530
Å
α angle
81.18
°
β angle
80.48
°
γ angle
66.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AlGe3HO9
K
4.00 · 12.5%
Al
2.00 · 6.3%
Ge
6.00 · 18.8%
H
2.00 · 6.3%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.3176
eV/atom
Corrected total energy
-209.4945
eV
Raw total energy
-196.8533
eV

Electronic Structure

Indirect band gap
3.2902
eV
Direct band gap
3.3428
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2367
μB

Additional Information

Prototype ID

ABC2D3E9_2_spg2

Decomposition

KAlGeO4 K2Ge(H4O3)3 K4Ge9O20 H2O

Computed at

2025-01-02 15:01:06

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006314751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006314751
data_agm006314751
_cell_length_a     7.57302
_cell_length_b     7.70671
_cell_length_c     9.65300
_cell_angle_alpha  81.18413
_cell_angle_beta   80.48066
_cell_angle_gamma  66.84624
_cell_volume       508.44274
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.58361 0.20901 0.05667 1.00000
  K2 K 0.41639 0.79099 0.94333 1.00000
  K3 K 0.77986 0.42785 0.44001 1.00000
  K4 K 0.22014 0.57215 0.55999 1.00000
  Al1 Al 0.95203 0.80350 0.85776 1.00000
  Al2 Al 0.04797 0.19650 0.14224 1.00000
  Ge1 Ge 0.80505 0.95788 0.35943 1.00000
  Ge2 Ge 0.19495 0.04212 0.64057 1.00000
  Ge3 Ge 0.61714 0.07966 0.67811 1.00000
  Ge4 Ge 0.38286 0.92034 0.32189 1.00000
  Ge5 Ge 0.92642 0.38293 0.82761 1.00000
  Ge6 Ge 0.07358 0.61707 0.17239 1.00000
  H1 H 0.62781 0.39746 0.76082 1.00000
  H2 H 0.37219 0.60254 0.23918 1.00000
  O1 O 0.86653 0.13594 0.25570 1.00000
  O2 O 0.13347 0.86406 0.74430 1.00000
  O3 O 0.54799 0.32216 0.65665 1.00000
  O4 O 0.45201 0.67784 0.34335 1.00000
  O5 O 0.96633 0.71892 0.33806 1.00000
  O6 O 0.03367 0.28108 0.66194 1.00000
  O7 O 0.71469 0.96955 0.83814 1.00000
  O8 O 0.28531 0.03045 0.16186 1.00000
  O9 O 0.99228 0.57707 0.81333 1.00000
  O10 O 0.00772 0.42293 0.18667 1.00000
  O11 O 0.57161 0.00857 0.31441 1.00000
  O12 O 0.42839 0.99143 0.68559 1.00000
  O13 O 0.01238 0.20826 0.96455 1.00000
  O14 O 0.98762 0.79174 0.03545 1.00000
  O15 O 0.67132 0.45586 0.83360 1.00000
  O16 O 0.32868 0.54414 0.16640 1.00000
  O17 O 0.80269 0.96385 0.54204 1.00000
  O18 O 0.19731 0.03615 0.45796 1.00000
Get direct link